#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/70/2217038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217038
loop_
_publ_author_name
'Haiyun Xu'
_publ_section_title
;
 Poly[[[tetraaquacobalt(II)]-μ-bipyridine] terephthalate]
;
_journal_coeditor_code           FJ2081
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m103
_journal_paper_doi               10.1107/S1600536807064045
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C10 H8 N2) (H2 O)4] (C8 H4 O4)'
_chemical_formula_moiety         'C10 H16 Co N2 O4 2+, C8 H4 O4 2-'
_chemical_formula_sum            'C18 H20 Co N2 O8'
_chemical_formula_weight         451.29
_chemical_name_systematic
;
Poly[[[tetraaquacobalt(II)]-μ-bipyridine] terephthalate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.439(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9516(16)
_cell_length_b                   11.309(3)
_cell_length_c                   12.047(3)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      3.194
_cell_volume                     868.9(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker APEX CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4541
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.8346
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                1467
_reflns_number_total             1709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2081.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2217038
_cod_database_fobs_code          2217038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 1.0000 0.10367(3) 0.7500 0.02552(16) Uani d S 1
O O1 0.8160(2) 0.09545(12) 0.84965(13) 0.0328(4) Uani d . 1
H H1A 0.7383 0.1504 0.8486 0.049 Uiso d R 1
H H1B 0.7478 0.0347 0.8427 0.049 Uiso d R 1
O O2 1.2845(2) 0.11337(13) 0.90757(14) 0.0375(4) Uani d . 1
H H2A 1.3146 0.1108 0.9806 0.056 Uiso d R 1
H H2B 1.3833 0.1421 0.8961 0.056 Uiso d R 1
O O3 0.3954(3) 0.10827(13) 0.15243(14) 0.0408(4) Uani d . 1
O O4 0.4395(3) 0.72447(14) 0.14960(13) 0.0388(4) Uani d . 1
N N1 1.0000 0.2930(2) 0.7500 0.0276(6) Uani d S 1
N N2 1.0000 0.9178(2) 0.7500 0.0280(6) Uani d S 1
C C1 0.9666(3) 0.3547(2) 0.64971(18) 0.0290(5) Uani d . 1
H H1 0.9431 0.3135 0.5787 0.035 Uiso calc R 1
C C2 0.9650(3) 0.47594(19) 0.64631(18) 0.0279(5) Uani d . 1
H H2 0.9404 0.5149 0.5739 0.033 Uiso calc R 1
C C3 1.0000 0.5404(3) 0.7500 0.0240(6) Uani d S 1
C C4 1.0000 0.6709(2) 0.7500 0.0236(6) Uani d S 1
C C5 0.9079(3) 0.73486(19) 0.64383(18) 0.0297(5) Uani d . 1
H H5 0.8440 0.6959 0.5702 0.036 Uiso calc R 1
C C6 0.9115(4) 0.8560(2) 0.64790(18) 0.0312(5) Uani d . 1
H H6 0.8488 0.8973 0.5756 0.037 Uiso calc R 1
C C7 0.5000 0.1599(3) 0.2500 0.0296(7) Uani d S 1
C C8 0.5000 0.2937(3) 0.2500 0.0266(7) Uani d S 1
C C9 0.4552(3) 0.3556(2) 0.14378(18) 0.0298(5) Uani d . 1
H H9 0.4237 0.3149 0.0716 0.036 Uiso calc R 1
C C10 0.4569(3) 0.4778(2) 0.14440(18) 0.0289(5) Uani d . 1
H H10 0.4286 0.5186 0.0725 0.035 Uiso calc R 1
C C11 0.5000 0.5404(3) 0.2500 0.0262(6) Uani d S 1
C C12 0.5000 0.6732(3) 0.2500 0.0292(7) Uani d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Co1 O1 2_756 . 174.86(8)
O1 Co1 N2 . 1_545 87.43(4)
O1 Co1 O2 2_756 . 87.16(6)
O1 Co1 O2 . . 93.11(6)
N2 Co1 O2 1_545 . 92.95(4)
O1 Co1 O2 . 2_756 87.16(6)
O2 Co1 O2 . 2_756 174.10(8)
O1 Co1 N1 . . 92.57(4)
N2 Co1 N1 1_545 . 180.0000(10)
O2 Co1 N1 . . 87.05(4)
Co1 O1 H1A . . 120.7
Co1 O1 H1B . . 116.3
H1A O1 H1B . . 106.4
Co1 O2 H2A . . 134.8
Co1 O2 H2B . . 114.4
H2A O2 H2B . . 108.8
C1 N1 C1 2_756 . 116.9(3)
C1 N1 Co1 . . 121.54(13)
C6 N2 C6 . 2_756 116.8(3)
C6 N2 Co1 . 1_565 121.62(13)
N1 C1 C2 . . 123.12(19)
N1 C1 H1 . . 118.4
C2 C1 H1 . . 118.4
C1 C2 C3 . . 120.27(19)
C1 C2 H2 . . 119.9
C3 C2 H2 . . 119.9
C2 C3 C2 . 2_756 116.3(3)
C2 C3 C4 . . 121.86(13)
C5 C4 C5 2_756 . 117.0(3)
C5 C4 C3 . . 121.50(13)
C6 C5 C4 . . 119.6(2)
C6 C5 H5 . . 120.2
C4 C5 H5 . . 120.2
N2 C6 C5 . . 123.5(2)
N2 C6 H6 . . 118.2
C5 C6 H6 . . 118.2
O3 C7 O3 . 2_655 124.5(3)
O3 C7 C8 . . 117.76(15)
C9 C8 C9 2_655 . 119.1(3)
C9 C8 C7 . . 120.44(14)
C8 C9 C10 . . 120.2(2)
C8 C9 H9 . . 119.9
C10 C9 H9 . . 119.9
C11 C10 C9 . . 121.1(2)
C11 C10 H10 . . 119.5
C9 C10 H10 . . 119.5
C10 C11 C10 . 2_655 118.3(3)
C10 C11 C12 . . 120.85(14)
O4 C12 O4 2_655 . 124.9(3)
O4 C12 C11 . . 117.55(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 O1 2.0754(15)
Co1 O2 2.1308(16)
Co1 N1 2.142(3)
O1 H1A 0.8199
O1 H1B 0.8200
O2 H2A 0.8199
O2 H2B 0.8199
O3 C7 1.253(2)
O4 C12 1.253(2)
N1 C1 1.333(2)
N2 C6 1.334(2)
C1 C2 1.372(3)
C1 H1 0.9300
C2 C3 1.382(2)
C2 H2 0.9300
C3 C4 1.475(4)
C4 C5 1.385(2)
C5 C6 1.370(3)
C5 H5 0.9300
C6 H6 0.9300
C7 C8 1.514(4)
C8 C9 1.381(3)
C9 C10 1.382(3)
C9 H9 0.9300
C10 C11 1.381(3)
C10 H10 0.9300
C11 C12 1.501(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2A O3 1_656 0.82 1.92 2.737(2) 178
O1 H1A O4 3_666 0.82 1.88 2.705(2) 178
O2 H2B O4 3_766 0.82 2.15 2.927(2) 158
O1 H1B O3 3_656 0.82 1.91 2.728(2) 173
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Co1 N1 C1 . . -134.70(11)
O2 Co1 N1 C1 . . 132.32(11)
C1 N1 C1 C2 2_756 . -0.13(14)
Co1 N1 C1 C2 . . 179.87(14)
N1 C1 C2 C3 . . 0.3(3)
C1 C2 C3 C2 . 2_756 -0.12(13)
C1 C2 C3 C4 . . 179.88(13)
C2 C3 C4 C5 . . 18.88(14)
C5 C4 C5 C6 2_756 . 0.02(15)
C3 C4 C5 C6 . . -179.98(15)
C6 N2 C6 C5 2_756 . 0.02(16)
Co1 N2 C6 C5 1_565 . -179.98(16)
C4 C5 C6 N2 . . 0.0(3)
O3 C7 C8 C9 . . -23.07(14)
C9 C8 C9 C10 2_655 . 0.48(13)
C7 C8 C9 C10 . . -179.52(13)
C8 C9 C10 C11 . . -1.0(3)
C9 C10 C11 C10 . 2_655 0.49(14)
C9 C10 C11 C12 . . -179.51(14)
C10 C11 C12 O4 . . 6.91(12)
